Compound Detail

CHEMBL4075458

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O=C1C=Cc2c(c(-c3ccccc3)cn2S(=O)(=O)c2ccccc2)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4075458
Phase	Preclinical
Structure Type	MOL
InChI Key	NNTLSWMUEXRWCZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.4

MW (Da)

3.17

ALogP

HBA

HBD

73.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.62

Kd 1 meas. best 5.35

Ki 1 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ELAV-like protein 1 CHEMBL1250379	Ki	7.89	7.89	12.8	1
ELAV-like protein 1 CHEMBL1250379	Kd	5.35	5.35	4500.0	1
MDA-MB-231 CHEMBL400	IC50	4.62	4.62	24170.0	1
PANC-1 CHEMBL614139	IC50	4.58	4.58	26470.0	1
MCF7 CHEMBL387	IC50	4.49	4.49	32690.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ELAV-like protein 1	Ki	=	12.8	nM	7.89	Binding affinity to human full length recombinant His-tagged HuR expressed in Es...	29313684
ELAV-like protein 1	Kd	=	4500.0	nM	5.35	Binding affinity to human full length recombinant HuR expressed in Escherichia c...	29313684
MDA-MB-231	IC50	=	24170.0	nM	4.62	Cytotoxicity against human MDA-MB-231 cells assessed as decrease in cell viabili...	29313684
PANC-1	IC50	=	26470.0	nM	4.58	Cytotoxicity against human PANC1 cells assessed as decrease in cell viability af...	29313684
MCF7	IC50	=	32690.0	nM	4.49	Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft...	29313684

PubMed	DOI	Target Context	# Activities
29313684	10.1021/acs.jmedchem.7b01176	ELAV-like protein 1	13
29313684	10.1021/acs.jmedchem.7b01176	MCF7	3
29313684	10.1021/acs.jmedchem.7b01176	MDA-MB-231	2
29313684	10.1021/acs.jmedchem.7b01176	PANC-1	2
29313684	10.1021/acs.jmedchem.7b01176	Unchecked	2

Data from ChEMBL 36 via Core Engine